N-[1-(diazinan-1-yl)-1-oxopropan-2-yl]-2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanamide

C28H41N5O5 — CID 123551939

About N-[1-(diazinan-1-yl)-1-oxopropan-2-yl]-2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanamide

N-[1-(diazinan-1-yl)-1-oxopropan-2-yl]-2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanamide (PubChem CID 123551939) has the molecular formula C28H41N5O5 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[1-(diazinan-1-yl)-1-oxopropan-2-yl]-2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[1-(diazinan-1-yl)-1-oxopropan-2-yl]-2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanamide
• PubChem CID: 123551939
• Molecular Formula: C28H41N5O5
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.31
• IUPAC Name: N-[1-(diazinan-1-yl)-1-oxopropan-2-yl]-2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanamide
• SMILES: CC(NC(=O)C(NC(=O)C(C)(C)COc1cc2cc(C(C)O)ccc2cn1)C(C)C)C(=O)N1CCCCN1
• InChI: InChI=1S/C28H41N5O5/c1-17(2)24(25(35)31-18(3)26(36)33-12-8-7-11-30-33)32-27(37)28(5,6)16-38-23-14-22-13-20(19(4)34)9-10-21(22)15-29-23/h9-10,13-15,17-19,24,30,34H,7-8,11-12,16H2,1-6H3,(H,31,35)(H,32,37)
• InChIKey: CSPTZNMWKQOMIE-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 132.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(diazinan-1-yl)-1-oxopropan-2-yl]-2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanamide?

The IUPAC name of N-[1-(diazinan-1-yl)-1-oxopropan-2-yl]-2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanamide (CID 123551939) is N-[1-(diazinan-1-yl)-1-oxopropan-2-yl]-2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanamide.

What is the SMILES notation for N-[1-(diazinan-1-yl)-1-oxopropan-2-yl]-2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanamide?

The canonical SMILES for N-[1-(diazinan-1-yl)-1-oxopropan-2-yl]-2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanamide is CC(NC(=O)C(NC(=O)C(C)(C)COc1cc2cc(C(C)O)ccc2cn1)C(C)C)C(=O)N1CCCCN1.

What is the InChIKey of N-[1-(diazinan-1-yl)-1-oxopropan-2-yl]-2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanamide?

The InChIKey is CSPTZNMWKQOMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O5/c1-17(2)24(25(35)31-18(3)26(36)33-12-8-7-11-30-33)32-27(37)28(5,6)16-38-23-14-22-13-20(19(4)34)9-10-21(22)15-29-23/h9-10,13-15,17-19,24,30,34H,7-8,11-12,16H2,1-6H3,(H,31,35)(H,32,37).

What are the key properties of N-[1-(diazinan-1-yl)-1-oxopropan-2-yl]-2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanamide?

N-[1-(diazinan-1-yl)-1-oxopropan-2-yl]-2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanamide has a molecular weight of 527.67 g/mol, XLogP of 2.47, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(diazinan-1-yl)-1-oxopropan-2-yl]-2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanamide is sourced from PubChem (CID 123551939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).